(2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

C35H32F2N6O7S — CID 131954240

IUPAC(2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccncc5)cc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C35H32F2N6O7S/c1-42-30-19-39-15-12-26(30)33(45)43(35(42)48)24-6-2-20(3-7-24)16-29(34(46)47)40-32(44)31-27(36)17-23(18-28(31)37)41-51(49,50)25-8-4-21(5-9-25)22-10-13-38-14-11-22/h2-11,13-14,17-18,26,29-30,39,41H,12,15-16,19H2,1H3,(H,40,44)(H,46,47)/t26?,29-,30?/m0/s1
InChIKeyDKQQRAOILWLEIU-KCWZCOQTSA-N
MW718.74 g/mol
LogP3.63
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (PubChem CID 131954240) has the molecular formula C35H32F2N6O7S and a molecular weight of 718.74 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
PubChem CID131954240
Molecular FormulaC35H32F2N6O7S
Molecular Weight718.74 g/mol
Exact Mass718.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccncc5)cc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C35H32F2N6O7S/c1-42-30-19-39-15-12-26(30)33(45)43(35(42)48)24-6-2-20(3-7-24)16-29(34(46)47)40-32(44)31-27(36)17-23(18-28(31)37)41-51(49,50)25-8-4-21(5-9-25)22-10-13-38-14-11-22/h2-11,13-14,17-18,26,29-30,39,41H,12,15-16,19H2,1H3,(H,40,44)(H,46,47)/t26?,29-,30?/m0/s1
InChIKeyDKQQRAOILWLEIU-KCWZCOQTSA-N
XLogP3.63
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.74
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (CID 131954240) is (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is CN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccncc5)cc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The InChIKey is DKQQRAOILWLEIU-KCWZCOQTSA-N. The full InChI is InChI=1S/C35H32F2N6O7S/c1-42-30-19-39-15-12-26(30)33(45)43(35(42)48)24-6-2-20(3-7-24)16-29(34(46)47)40-32(44)31-27(36)17-23(18-28(31)37)41-51(49,50)25-8-4-21(5-9-25)22-10-13-38-14-11-22/h2-11,13-14,17-18,26,29-30,39,41H,12,15-16,19H2,1H3,(H,40,44)(H,46,47)/t26?,29-,30?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid has a molecular weight of 718.74 g/mol, XLogP of 3.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(4-pyridin-4-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 131954240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).